Basic information
- CAS
1235-77-4- Standard SMILES
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCc1ccoc1- InChIKey
ZQHJXKYYELWEOK-LCLWPZTBSA-N- Molecular formula
- C20H28O3
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.20384475
Overview
Daniellic acid has been reported in Pamburus missionis, Critonia hebebotrya, and other organisms with data available.
Names & identifiers
- Preferred name
- Daniellic acid
- IUPAC
- (1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Names & synonyms
Daniellic acid1235-77-4EINECS 214-975-7(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid(1R,4aS,5R,8aS)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acidRefChem:130864CHEMBL4281938Illurinic acid[1R-(1alpha,4aalpha,5alpha,8abeta)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid(1R-(1alpha,4aalpha,5alpha,8abeta))-5-(2-(3-Furyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acidBDBM50466106FD137570
Show more names
(1R,4aS,5R,8aS)-5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid
Database identifiers
- CAS
1235-77-4- PubChem CID
- 6955052
- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 485
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…